4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine

C7H9N3O2S2 — CID 13171093

IUPAC4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1nc(C)c([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C7H9N3O2S2/c1-4-5(10(11)12)6(13-2)9-7(8-4)14-3/h1-3H3
InChIKeyJLDDEHVIFLRWIA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.14
Rot. Bonds3

About 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine

4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine (PubChem CID 13171093) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine
PubChem CID13171093
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Name4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1nc(C)c([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C7H9N3O2S2/c1-4-5(10(11)12)6(13-2)9-7(8-4)14-3/h1-3H3
InChIKeyJLDDEHVIFLRWIA-UHFFFAOYSA-N
XLogP2.14
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine?
The IUPAC name of 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine (CID 13171093) is 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine.
What is the SMILES notation for 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine?
The canonical SMILES for 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine is CSc1nc(C)c([N+](=O)[O-])c(SC)n1.
What is the InChIKey of 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine?
The InChIKey is JLDDEHVIFLRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-4-5(10(11)12)6(13-2)9-7(8-4)14-3/h1-3H3.
What are the key properties of 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine?
4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine has a molecular weight of 231.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine is sourced from PubChem (CID 13171093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).